SEQ2FUN

BioLiP

PDB CCD ID: A1B38
Number of entries in BioLiP: 2
Chemical formula: C12 H18 N4 O2
InChI: InChI=1S/C12H18N4O2/c1-8(10-4-5-14-15-10)12(18)16-6-2-3-9(7-16)11(13)17/h4-5,8-9H,2-3,6-7H2,1H3,(H2,13,17)(H,14,15)/t8-,9-/m0/s1
InChIKey: RXLSVIOBXFEABB-IUCAKERBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2[nH]ncc2
CACTVS 3.385C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2[nH]ncc2
OpenEye OEToolkits 3.1.0.0CC(c1ccn[nH]1)C(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0C[C@@H](c1ccn[nH]1)C(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52O=C(C(C)c1ccn[NH]1)N1CCCC(C1)C(N)=O
Name:(3S)-1-[(2S)-2-(1H-pyrazol-5-yl)propanoyl]piperidine-3-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).